Try beta.chemspider
- 2 of 4 defined stereocentres
2-Bromo-N-[(5beta,9alpha)-3-hydroxy-17-methyl-6-oxo-4,5-epoxymorphinan-14-yl]acetamide
CN1CCC23c4c5ccc(c4O[C@@H]2C(=O)CCC3([C@@H]1C5)NC(=O)CBr)O
InChI=1S/C19H21BrN2O4/c1-22-7-6-18-15-10-2-3-11(23)16(15)26-17(18)12(24)4-5-19(18,13(22)8-10)21-14(25)9-20/h2-3,13,17,23H,4-9H2,1H3,(H,21,25)/t13-,17+,18?,19?/m0/s1
GASWSISFZKIKGN-ZMAPJRPLSA-N
CSID:2300106, http://www.chemspider.com/Chemical-Structure.2300106.html (accessed 16:55, Apr 25, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.71 (Adapted Stein & Brown method) Melting Pt (deg C): 241.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.92E-013 (Modified Grain method) Subcooled liquid VP: 6.5E-011 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 562.3 log Kow used: 0.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10572 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Haloacetamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.30E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.879E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.71 (KowWin est) Log Kaw used: -19.755 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.465 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4471 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4648 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9119 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2241 Biowin6 (MITI Non-Linear Model): 0.0043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0166 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 8.67E-009 Pa (6.5E-011 mm Hg) Log Koa (Koawin est ): 20.465 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 346 Octanol/air (Koa) model: 7.16E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.3499 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.631 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.097E+004 Log Koc: 4.040 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.71 (estimated) Volatilization from Water: Henry LC: 4.3E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.795E+018 hours (1.164E+017 days) Half-Life from Model Lake : 3.049E+019 hours (1.27E+018 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 8.06e-011 1.26 1000 Water 50.2 4.32e+003 1000 Soil 49.7 8.64e+003 1000 Sediment 0.104 3.89e+004 0 Persistence Time: 1.61e+003 hr
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